Phyltetralin
PubChem CID: 11223782
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| Compound Synonyms | Phyltetralin, 123048-17-9, (+)-Phyltetralin, DN67OWS5VP, UNII-DN67OWS5VP, (1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene, (1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthalene, Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-, Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-, DTXSID401317953, AKOS040762183, FS-7478, DA-56828, HY-121397, CS-0081937, NAPHTHALENE, 1-(3,4-DIMETHOXYPHENYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2,3-BIS(METHOXYMETHYL)-, (1R-(1.ALPHA.,2.BETA.,3.ALPHA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@H]CcccOC))ccc6[C@H][C@@H]%10COC))))cccccc6)OC)))OC)))))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3ccccc32)cc1 |
| Inchi Key | CZZKSEXMNQGXJU-ROMRWMGNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | phyltetralin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cOC |
| Compound Name | Phyltetralin |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1 |
| Smiles | COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461